ACCESSION: MSBNK-Athens_Univ-AU257706
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; CE: Ramp 19.4-29.1 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2577

CH$NAME: Pirimicarb
CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₈N₄O₂
CH$EXACT_MASS: 238.1429758
CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C
CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
CH$LINK: CAS 23103-98-2
CH$LINK: CHEBI 8248
CH$LINK: KEGG C11079
CH$LINK: PUBCHEM CID:31645
CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29348
CH$LINK: COMPTOX DTXSID1032569

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.4-29.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.733 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 239.1506
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00e9-9610000000-7f9bd9e735a91364b724
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0126 C2H2NO+ 2 56.0131 -9.08
  72.0446 C3H6NO+ 2 72.0444 2.97
  83.0237 C3H3N2O+ 1 83.024 -3.19
  85.0758 C4H9N2+ 1 85.076 -2.84
  109.0769 C6H9N2+ 1 109.076 7.7
  137.0701 C7H9N2O+ 1 137.0709 -5.79
  138.0772 C7H10N2O+ 1 138.0788 -11.17
  150.1019 C8H12N3+ 2 150.1026 -4.75
  152.0808 C7H10N3O+ 2 152.0818 -7.04
  166.0966 C8H12N3O+ 2 166.0975 -5.1
  167.1041 C8H13N3O+ 2 167.1053 -7.03
  182.1279 C9H16N3O+ 2 182.1288 -4.7
  183.1312 C8[13]CH16N3O+ 1 183.1327 -7.96
  195.1598 C10H19N4+ 1 195.1604 -3.03
  239.15 C11H19N4O2+ 1 239.1503 -1.15
  240.1529 C10[13]CH19N4O2+ 1 240.1542 -5.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0126 7336 6
  72.0446 1152288 999
  83.0237 7252 6
  85.0758 74376 64
  109.0769 11416 9
  137.0701 48304 41
  138.0772 15256 13
  150.1019 31212 27
  152.0808 8300 7
  166.0966 7508 6
  167.1041 17976 15
  182.1279 678272 588
  183.1312 69528 60
  195.1598 35480 30
  239.15 186600 161
  240.1529 27432 23
//